Navigation

HEAS Data Platform · Materials Science Database

CeCoCu3

Alexandria ALEX

Alex-ID: agm005880353 · Space group: P2_1/m (#11)

Basic Information

Formula
CeCoCu3
Alex-ID
agm005880353
Elements
3
Sites
10
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
153.90
ų
Cell a
4.5794
Å
Cell b
5.8332
Å
Cell c
6.1843
Å
α angle
90.00
°
β angle
111.31
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CeCoCu3
Ce
2.00 · 20.0%
Co
2.00 · 20.0%
Cu
6.00 · 60.0%

Energy & Stability

Energy above hull
0.0519
eV/atom
Formation energy
-0.0625
eV/atom
Corrected total energy
-51.7001
eV
Raw total energy
-51.7001
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0050
eV
DOS at Fermi level
6.5762
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_5294_spg11

Decomposition

CeCu6 CeCo2

Computed at

2023-07-07 14:26:31.314396

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005880353).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm005880353
data_agm005880353
_cell_length_a     4.57936
_cell_length_b     5.83315
_cell_length_c     6.18427
_cell_angle_alpha  90.00001
_cell_angle_beta   111.30983
_cell_angle_gamma  89.99996
_cell_volume       153.90053
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Ce1 Ce 0.68093 0.94762 0.94499 1.00000
  Ce2 Ce 0.35338 0.44762 0.61560 1.00000
  Co1 Co 0.85663 0.44761 0.78150 1.00000
  Co2 Co 0.17769 0.94762 0.77909 1.00000
  Cu1 Cu 0.78595 0.44762 0.16293 1.00000
  Cu2 Cu 0.24836 0.94762 0.39766 1.00000
  Cu3 Cu 0.77551 0.15669 0.45277 1.00000
  Cu4 Cu 0.77551 0.73855 0.45277 1.00000
  Cu5 Cu 0.25880 0.65669 0.10781 1.00000
  Cu6 Cu 0.25880 0.23855 0.10782 1.00000
Get direct link